Showing metabocard for m-Chlorobenzoic acid (BMDB0095932)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:58:25 UTC
Update Date2020-04-22 18:55:02 UTC
BMDB IDBMDB0095932
Secondary Accession Numbers
  • BMDB95932
Metabolite Identification
Common Namem-Chlorobenzoic acid
Descriptionm-Chlorobenzoic acid, also known as m-chlorobenzoate, belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. Based on a literature review a significant number of articles have been published on m-Chlorobenzoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
m-ChlorobenzoateGenerator
3-cholro-BenzoateHMDB
3-cholro-Benzoic acidHMDB
3-ChlorobenzoateMeSH, Generator, HMDB
Meta-chlorobenzoateMeSH, HMDB
m-Chlorobenzoic acidChEBI
Chemical FormulaC7H5ClO2
Average Molecular Weight156.566
Monoisotopic Molecular Weight155.997807111
IUPAC Name3-chlorobenzoic acid
Traditional Name3-chlorobenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(Cl)=CC=C1
InChI Identifier
InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChI KeyLULAYUGMBFYYEX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHalobenzoic acids
Alternative Parents
Substituents
  • 3-halobenzoic acid or derivatives
  • 3-halobenzoic acid
  • Halobenzoic acid
  • Benzoic acid
  • Benzoyl
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.24ALOGPS
logP2.23ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.12 m³·mol⁻¹ChemAxon
Polarizability14.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001544
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022682
KNApSAcK IDC00052343
Chemspider ID434
KEGG Compound IDNot Available
BioCyc IDCPD-3486
BiGG IDNot Available
Wikipedia LinkChlorobenzoic acid
METLIN ID6311
PubChem Compound447
PDB IDNot Available
ChEBI ID49410
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available